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ENAMINE-ZINC05068496

 MMsINC code: MMs01582045
Type: Neutral
Formula: C19H16ClN3O2
SMILES:   Clc1cc(cc(OCC)c1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H16ClN3O2/c1-3-25-17-10-12(9-14(20)18(17)24-2)8-13(11-21)19-22-15-6-4-5-7-16(15)23-19/h4-10H,3H2,1-2H3,(H,22,23)/b13-8+

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Potential Energy
Epot(MMFF94)=93.5776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.809 g/mol  logS: -5.4329  SlogP: 4.68778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337052  Sterimol/B1: 2.53823  Sterimol/B2: 3.17859  Sterimol/B3: 3.84542
  Sterimol/B4: 9.12426  Sterimol/L: 17.9336 
 
 Surface and Volume Properties
  Accessible surface: 613.415  Positive charged surface: 359.623  Negative charged surface: 253.791  Volume: 328.25
  Hydrophobic surface: 488.529  Hydrophilic surface: 124.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.